The mechanisms of thermal decomposition of 5-nitro-1-hydrogentetrazole: A density function theory study
文献类型：期刊论文
| 作者 | Wang, J; Gu, JD ; Tian, AM
|
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2002-04 |
| 卷号 | 60期号:4页码:590-595 |
| 关键词 | 5-nitro-1-hydrogen-tetrazole density function theory (DFT) thermal decomposition |
| ISSN号 | 0567-7351 |
| 文献子类 | Article |
| 英文摘要 | The mechanisms dealing with the thermal decomposition of 5-nitro-1-hydrogen-tetrazole are studied by density function theory. The geometries of the reactants, transition states, intermediates and products are optimized at the B3LYP/6-31G(d) level. The corresponding vibrational frequencies are calculated to take account of the zero-point vibrational energy (ZPE) and to identify the transition structures. The single point calculations are obtained at the CCSD(T)/6-31G(d, p) level. Three possible reaction channels are shown, including direct ring rupture channels and proton transfer channel. The one of N(1)-N(2) bond-breaking ring rupture channel agrees with the result reported before. The one dealing with proton transfer shows a new feature of the titled compound's thermal decomposition. The other one of N W-C (5) bond-breaking ring rupture has the highest activation barrier of all the three channels and therefore it occurs less often than the former two. |
| WOS关键词 | AB-INITIO ; PROTON-TRANSFER ; TETRAZOLE ; ENERGY ; DERIVATIVES |
| WOS研究方向 | Chemistry |
| 语种 | 中文 |
| CSCD记录号 | CSCD:1008387 |
| WOS记录号 | WOS:000175079300007 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274368]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Wang, J |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, Shanghai 200031, Peoples R China 2.Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, J,Gu, JD,Tian, AM. The mechanisms of thermal decomposition of 5-nitro-1-hydrogentetrazole: A density function theory study[J]. ACTA CHIMICA SINICA,2002,60(4):590-595. |
| APA | Wang, J,Gu, JD,&Tian, AM.(2002).The mechanisms of thermal decomposition of 5-nitro-1-hydrogentetrazole: A density function theory study.ACTA CHIMICA SINICA,60(4),590-595. |
| MLA | Wang, J,et al."The mechanisms of thermal decomposition of 5-nitro-1-hydrogentetrazole: A density function theory study".ACTA CHIMICA SINICA 60.4(2002):590-595. |
入库方式： OAI收割
来源：上海药物研究所
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